ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 517388
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H32N4O4/c1-2-27-20(26)19-16(12-22-23-19)14-24-9-7-15(8-10-24)5-6-18(25)21-13-17-4-3-11-28-17/h12,15,17H,2-11,13-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VBICLTVRQHEHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(4-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9668045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6547887
• LogD (pH = 7.4): 0.96851027
• Log P: 1.306565
• 摩尔折射率: 107.2216 cm^3
• 极化性: 41.200466 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 8